4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid

C27H34N2O2 — CID 122641282

IUPAC4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)/C(=C\c1ccccc1)C1CC1NC1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H34N2O2/c1-19(2)24(16-20-6-4-3-5-7-20)25-17-26(25)28-23-12-14-29(15-13-23)18-21-8-10-22(11-9-21)27(30)31/h3-11,16,19,23,25-26,28H,12-15,17-18H2,1-2H3,(H,30,31)/b24-16+
InChIKeyNNNLLSODHFBAQM-LFVJCYFKSA-N
MW418.58 g/mol
LogP5.07
Rot. Bonds8

About 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122641282) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
PubChem CID122641282
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)/C(=C\c1ccccc1)C1CC1NC1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H34N2O2/c1-19(2)24(16-20-6-4-3-5-7-20)25-17-26(25)28-23-12-14-29(15-13-23)18-21-8-10-22(11-9-21)27(30)31/h3-11,16,19,23,25-26,28H,12-15,17-18H2,1-2H3,(H,30,31)/b24-16+
InChIKeyNNNLLSODHFBAQM-LFVJCYFKSA-N
XLogP5.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640940
tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate
CID 122649745
5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 122641315
4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride
CID 122641323
4-[[2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid;dihydrochloride
CID 138677663
3-fluoro-4-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 138711276
2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetic acid
CID 122641059
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
1-benzyl-N-(2-methylcyclopropyl)piperidin-4-amine
CID 62396493
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]-N-propan-2-ylacetamide
CID 134468982
methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride
CID 122641007

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid (CID 122641282) is 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid is CC(C)/C(=C\c1ccccc1)C1CC1NC1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is NNNLLSODHFBAQM-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-19(2)24(16-20-6-4-3-5-7-20)25-17-26(25)28-23-12-14-29(15-13-23)18-21-8-10-22(11-9-21)27(30)31/h3-11,16,19,23,25-26,28H,12-15,17-18H2,1-2H3,(H,30,31)/b24-16+.
What are the key properties of 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 418.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122641282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).